7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid

C22H36N2O4S — CID 57324152

IUPAC7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESCCCCCNC(=S)CC(=O)NC[C@@H]1[C@H](CCCCC=CC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H36N2O4S/c1-2-3-8-13-23-21(29)14-20(25)24-15-17-16(18-11-12-19(17)28-18)9-6-4-5-7-10-22(26)27/h7,10,16-19H,2-6,8-9,11-15H2,1H3,(H,23,29)(H,24,25)(H,26,27)/t16-,17+,18-,19+/m0/s1
InChIKeyPGORYOHIMHEOOX-ZSYWTGECSA-N
MW424.61 g/mol
LogP3.59
Rot. Bonds14

About 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid

7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (PubChem CID 57324152) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
PubChem CID57324152
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESCCCCCNC(=S)CC(=O)NC[C@@H]1[C@H](CCCCC=CC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H36N2O4S/c1-2-3-8-13-23-21(29)14-20(25)24-15-17-16(18-11-12-19(17)28-18)9-6-4-5-7-10-22(26)27/h7,10,16-19H,2-6,8-9,11-15H2,1H3,(H,23,29)(H,24,25)(H,26,27)/t16-,17+,18-,19+/m0/s1
InChIKeyPGORYOHIMHEOOX-ZSYWTGECSA-N
XLogP3.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid with MolForge

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Related Compounds

(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
CID 70411994
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187
7-[(1R,2R,3R,4S)-3-[[[3-(butoxyamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57037434
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239
7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57186056
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The IUPAC name of 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (CID 57324152) is 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The canonical SMILES for 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is CCCCCNC(=S)CC(=O)NC[C@@H]1[C@H](CCCCC=CC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The InChIKey is PGORYOHIMHEOOX-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-2-3-8-13-23-21(29)14-20(25)24-15-17-16(18-11-12-19(17)28-18)9-6-4-5-7-10-22(26)27/h7,10,16-19H,2-6,8-9,11-15H2,1H3,(H,23,29)(H,24,25)(H,26,27)/t16-,17+,18-,19+/m0/s1.
What are the key properties of 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid has a molecular weight of 424.61 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is sourced from PubChem (CID 57324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).